1-(1-benzofuran-2-yl)-2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]ethanone

C21H17N3O2S2 — CID 110828589

About 1-(1-benzofuran-2-yl)-2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]ethanone

1-(1-benzofuran-2-yl)-2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]ethanone (PubChem CID 110828589) has the molecular formula C21H17N3O2S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]ethanone.

Molecular Properties

• Compound Name: 1-(1-benzofuran-2-yl)-2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]ethanone
• PubChem CID: 110828589
• Molecular Formula: C21H17N3O2S2
• Molecular Weight: 407.52 g/mol
• Exact Mass: 407.08
• IUPAC Name: 1-(1-benzofuran-2-yl)-2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]ethanone
• SMILES: O=C(CNc1nnc(SC/C=C/c2ccccc2)s1)c1cc2ccccc2o1
• InChI: InChI=1S/C21H17N3O2S2/c25-17(19-13-16-10-4-5-11-18(16)26-19)14-22-20-23-24-21(28-20)27-12-6-9-15-7-2-1-3-8-15/h1-11,13H,12,14H2,(H,22,23)/b9-6+
• InChIKey: NHBAMQZNWKSSKR-RMKNXTFCSA-N
• XLogP: 5.38
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.52
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]ethanone?

The IUPAC name of 1-(1-benzofuran-2-yl)-2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]ethanone (CID 110828589) is 1-(1-benzofuran-2-yl)-2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]ethanone.

What is the SMILES notation for 1-(1-benzofuran-2-yl)-2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]ethanone?

The canonical SMILES for 1-(1-benzofuran-2-yl)-2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]ethanone is O=C(CNc1nnc(SC/C=C/c2ccccc2)s1)c1cc2ccccc2o1.

What is the InChIKey of 1-(1-benzofuran-2-yl)-2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]ethanone?

The InChIKey is NHBAMQZNWKSSKR-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H17N3O2S2/c25-17(19-13-16-10-4-5-11-18(16)26-19)14-22-20-23-24-21(28-20)27-12-6-9-15-7-2-1-3-8-15/h1-11,13H,12,14H2,(H,22,23)/b9-6+.

What are the key properties of 1-(1-benzofuran-2-yl)-2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]ethanone?

1-(1-benzofuran-2-yl)-2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]ethanone has a molecular weight of 407.52 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzofuran-2-yl)-2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]ethanone is sourced from PubChem (CID 110828589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).